q3::PlanewaveChargeDensity Class Reference

Planewave charge density — stores ρ(r) on FFT grid. More...

#include <init.hpp>

Inheritance diagram for q3::PlanewaveChargeDensity:

Public Member Functions
	PlanewaveChargeDensity ()=default
	PlanewaveChargeDensity (const PlanewaveBasis &basis, int number_of_spin_components)
void	add_band_contribution (int spin_index, Real weight_times_occupation, const Complex *psi_real_space, int real_space_grid_size, Real inverse_cell_volume)
const PlanewaveBasis &	basis () const
Real	cell_volume () const
Real	get_total_charge () const override
int	grid_size () const
std::vector< Real > &	real_space_by_spin_index (int spin_index)
const std::vector< Real > &	real_space_by_spin_index (int spin_index) const
void	reset () override
void	save_smooth_copy ()
void	set_cell_volume (Real volume)
SpinResolvedRealSpaceGrid &	smooth_real_space_data ()
const SpinResolvedRealSpaceGrid &	smooth_real_space_data () const
void	to_real_space () override
void	to_reciprocal_space () override
Public Member Functions inherited from q3::ChargeDensity
virtual	~ChargeDensity ()=default
Public Member Functions inherited from q3::SpinResolvedEntity
virtual	~SpinResolvedEntity ()=default
bool	is_spin_polarized () const
int	number_of_spin_components () const
Public Member Functions inherited from q3::FFTransformable< SpinResolvedRealSpaceGrid, ReciprocalSpaceCoefficients >
virtual	~FFTransformable ()=default
SpinResolvedRealSpaceGrid &	real_space_representation ()
const SpinResolvedRealSpaceGrid &	real_space_representation () const
ReciprocalSpaceCoefficients &	reciprocal_space_representation ()
const ReciprocalSpaceCoefficients &	reciprocal_space_representation () const

Additional Inherited Members
Protected Attributes inherited from q3::SpinResolvedEntity
int	number_of_spin_components_ = 1
Protected Attributes inherited from q3::FFTransformable< SpinResolvedRealSpaceGrid, ReciprocalSpaceCoefficients >
SpinResolvedRealSpaceGrid	real_space_data_
ReciprocalSpaceCoefficients	reciprocal_space_data_

Detailed Description

Planewave charge density — stores ρ(r) on FFT grid.

Definition at line 28 of file init.hpp.

Constructor & Destructor Documentation

PlanewaveChargeDensity() [1/2]

q3::PlanewaveChargeDensity::PlanewaveChargeDensity ( )

default

PlanewaveChargeDensity() [2/2]

q3::PlanewaveChargeDensity::PlanewaveChargeDensity ( const PlanewaveBasis &  basis, int  number_of_spin_components  )

inlineexplicit

Definition at line 33 of file init.hpp.

References basis(), q3::PlanewaveBasis::fft_rho(), q3::PlanewaveBasis::number_of_g_vectors(), q3::SpinResolvedEntity::number_of_spin_components(), q3::SpinResolvedEntity::number_of_spin_components_, q3::FFTransformable< SpinResolvedRealSpaceGrid, ReciprocalSpaceCoefficients >::real_space_data_, q3::FFTransformable< SpinResolvedRealSpaceGrid, ReciprocalSpaceCoefficients >::reciprocal_space_data_, and q3::FFTGrid::total_grid_points().

Member Function Documentation

add_band_contribution()

void q3::PlanewaveChargeDensity::add_band_contribution ( int  spin_index, Real  weight_times_occupation, const Complex *  psi_real_space, int  real_space_grid_size, Real  inverse_cell_volume  )

inline

Definition at line 96 of file init.hpp.

References q3::FFTransformable< SpinResolvedRealSpaceGrid, ReciprocalSpaceCoefficients >::real_space_data_.

basis()

const PlanewaveBasis & q3::PlanewaveChargeDensity::basis ( ) const

inline

Definition at line 123 of file init.hpp.

Referenced by PlanewaveChargeDensity().

cell_volume()

Real q3::PlanewaveChargeDensity::cell_volume ( ) const

inline

Definition at line 129 of file init.hpp.

get_total_charge()

Real q3::PlanewaveChargeDensity::get_total_charge ( ) const

inlineoverridevirtual

Implements q3::ChargeDensity.

Definition at line 45 of file init.hpp.

References q3::math::tolerances::cell_volume_threshold, q3::PlanewaveBasis::fft_rho(), q3::SpinResolvedEntity::number_of_spin_components_, q3::FFTransformable< SpinResolvedRealSpaceGrid, ReciprocalSpaceCoefficients >::real_space_data_, and q3::FFTGrid::total_grid_points().

grid_size()

int q3::PlanewaveChargeDensity::grid_size ( ) const

inline

Definition at line 126 of file init.hpp.

References q3::PlanewaveBasis::fft_rho(), and q3::FFTGrid::total_grid_points().

real_space_by_spin_index() [1/2]

std::vector< Real > & q3::PlanewaveChargeDensity::real_space_by_spin_index ( int  spin_index )

inline

Definition at line 69 of file init.hpp.

References q3::FFTransformable< SpinResolvedRealSpaceGrid, ReciprocalSpaceCoefficients >::real_space_data_.

real_space_by_spin_index() [2/2]

const std::vector< Real > & q3::PlanewaveChargeDensity::real_space_by_spin_index ( int  spin_index ) const

inline

Definition at line 72 of file init.hpp.

References q3::FFTransformable< SpinResolvedRealSpaceGrid, ReciprocalSpaceCoefficients >::real_space_data_.

reset()

void q3::PlanewaveChargeDensity::reset ( )

inlineoverridevirtual

Implements q3::ChargeDensity.

Definition at line 57 of file init.hpp.

References q3::PlanewaveBasis::fft_rho(), q3::SpinResolvedEntity::number_of_spin_components_, q3::FFTransformable< SpinResolvedRealSpaceGrid, ReciprocalSpaceCoefficients >::real_space_data_, q3::FFTransformable< SpinResolvedRealSpaceGrid, ReciprocalSpaceCoefficients >::reciprocal_space_data_, and q3::FFTGrid::total_grid_points().

save_smooth_copy()

void q3::PlanewaveChargeDensity::save_smooth_copy ( )

inline

Definition at line 110 of file init.hpp.

References q3::FFTransformable< SpinResolvedRealSpaceGrid, ReciprocalSpaceCoefficients >::real_space_data_.

set_cell_volume()

void q3::PlanewaveChargeDensity::set_cell_volume ( Real  volume )

inline

Definition at line 132 of file init.hpp.

smooth_real_space_data() [1/2]

SpinResolvedRealSpaceGrid & q3::PlanewaveChargeDensity::smooth_real_space_data ( )

inline

Definition at line 116 of file init.hpp.

smooth_real_space_data() [2/2]

const SpinResolvedRealSpaceGrid & q3::PlanewaveChargeDensity::smooth_real_space_data ( ) const

inline

Definition at line 113 of file init.hpp.

to_real_space()

void q3::PlanewaveChargeDensity::to_real_space ( )

inlineoverridevirtual

Implements q3::FFTransformable< SpinResolvedRealSpaceGrid, ReciprocalSpaceCoefficients >.

Definition at line 88 of file init.hpp.

References q3::SpinResolvedEntity::number_of_spin_components_, q3::FFTransformable< SpinResolvedRealSpaceGrid, ReciprocalSpaceCoefficients >::real_space_data_, q3::FFTransformable< SpinResolvedRealSpaceGrid, ReciprocalSpaceCoefficients >::reciprocal_space_data_, and q3::PlanewaveBasis::rho_g_to_r().

to_reciprocal_space()

void q3::PlanewaveChargeDensity::to_reciprocal_space ( )

inlineoverridevirtual

Implements q3::FFTransformable< SpinResolvedRealSpaceGrid, ReciprocalSpaceCoefficients >.

Definition at line 77 of file init.hpp.

References q3::PlanewaveBasis::fft_rho(), q3::SpinResolvedEntity::number_of_spin_components_, q3::FFTransformable< SpinResolvedRealSpaceGrid, ReciprocalSpaceCoefficients >::real_space_data_, q3::FFTransformable< SpinResolvedRealSpaceGrid, ReciprocalSpaceCoefficients >::reciprocal_space_data_, q3::PlanewaveBasis::rho_r_to_g(), and q3::FFTGrid::total_grid_points().

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The documentation for this class was generated from the following file:

• src/layer_3_representation/charge_density/planewave/init.hpp